4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one

C12H12BrN3O — CID 103995040

IUPAC4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one
SMILESNc1c(C2CC2)[nH]n(-c2cccc(Br)c2)c1=O
InChIInChI=1S/C12H12BrN3O/c13-8-2-1-3-9(6-8)16-12(17)10(14)11(15-16)7-4-5-7/h1-3,6-7,15H,4-5,14H2
InChIKeyGAOZYJUDKANGEC-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.39
Rot. Bonds2

About 4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one

4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one (PubChem CID 103995040) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one
PubChem CID103995040
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one
SMILESNc1c(C2CC2)[nH]n(-c2cccc(Br)c2)c1=O
InChIInChI=1S/C12H12BrN3O/c13-8-2-1-3-9(6-8)16-12(17)10(14)11(15-16)7-4-5-7/h1-3,6-7,15H,4-5,14H2
InChIKeyGAOZYJUDKANGEC-UHFFFAOYSA-N
XLogP2.39
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one?
The IUPAC name of 4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one (CID 103995040) is 4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one is Nc1c(C2CC2)[nH]n(-c2cccc(Br)c2)c1=O.
What is the InChIKey of 4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one?
The InChIKey is GAOZYJUDKANGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-8-2-1-3-9(6-8)16-12(17)10(14)11(15-16)7-4-5-7/h1-3,6-7,15H,4-5,14H2.
What are the key properties of 4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one?
4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one has a molecular weight of 294.15 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one is sourced from PubChem (CID 103995040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).